3-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 484263
• 分子式: C24H31FN2O3
• 平均质量: 414.5129432
• 单一同位素质量: 414.23187108
• SMILES: N1(Cc2c(cc(cc2)OC)F)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCCC(C1)CCC(=O)NCc1cccc(c1)OC
• InChI: InChI=1S/C24H31FN2O3/c1-29-21-7-3-5-19(13-21)15-26-24(28)11-8-18-6-4-12-27(16-18)17-20-9-10-22(30-2)14-23(20)25/h3,5,7,9-10,13-14,18H,4,6,8,11-12,15-17H2,1-2H3,(H,26,28)
• InChIKey: LOFDCCKPAWZEAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide
• 别名: 3-[1-(2-fluoro-4-methoxybenzyl)-3-piperidinyl]-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.891683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3090861
• LogD (pH = 7.4): 3.0569613
• Log P: 3.667443
• 摩尔折射率: 116.556 cm^3
• 极化性: 45.02529 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.07
• LOG S: -4.07
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7